6-[3-(1-ethyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-4-methyl-1,3-benzothiazol-2-amine

• ChemBase ID: 456843
• Molecular Formular: C19H23N5OS
• Molecular Mass: 369.48382
• Monoisotopic Mass: 369.16233138
• SMILES: c1(C2CN(C(=O)c3cc4c(nc(s4)N)c(c3)C)CCC2)n(ccn1)CC
• Canonical SMILES: CCn1ccnc1C1CCCN(C1)C(=O)c1cc(C)c2c(c1)sc(n2)N
• InChI: InChI=1S/C19H23N5OS/c1-3-23-8-6-21-17(23)13-5-4-7-24(11-13)18(25)14-9-12(2)16-15(10-14)26-19(20)22-16/h6,8-10,13H,3-5,7,11H2,1-2H3,(H2,20,22)
• InChIKey: AQUUQBOXWOQWEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[3-(1-ethyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-4-methyl-1,3-benzothiazol-2-amine
• IUPAC Traditional name: 6-[3-(1-ethylimidazol-2-yl)piperidine-1-carbonyl]-4-methyl-1,3-benzothiazol-2-amine
• Synonyms: 6-{[3-(1-ethyl-1H-imidazol-2-yl)-1-piperidinyl]carbonyl}-4-methyl-1,3-benzothiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.79072
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.090266
• LogD (pH = 7.4): 2.76143
• Log P: 2.790898
• Molar Refractivity: 103.8984 cm^3
• Polarizability: 39.83632 Å^3
• Polar Surface Area: 77.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.29
• LOG S: -3.0
• Polar Surface Area: 77.04 Å^2
• Rotatable Bonds: 3